./iterations/neb0_image01_iter110_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:36:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.243 0.473- 5 1.64 6 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.65
3 0.331 0.380 0.661- 5 1.64 7 1.64
4 0.268 0.644 0.622- 18 0.97 7 1.66
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.725- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.532 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.684 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.48
14 0.338 0.545 0.850- 7 1.49
15 0.390 0.672 0.341- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.350 0.695 0.617- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467228050 0.243240170 0.473426510
0.552765860 0.475712010 0.364829430
0.331090530 0.379926300 0.660615450
0.268108820 0.644309890 0.621599980
0.328077570 0.249636210 0.560579190
0.598410740 0.332301400 0.430121140
0.262473610 0.514879720 0.724855260
0.531679350 0.638716620 0.371663900
0.320366530 0.125974930 0.642928760
0.213318790 0.259340830 0.466050560
0.670631630 0.255065530 0.326030670
0.683580030 0.357122570 0.550169150
0.117911440 0.490450690 0.747859000
0.337669030 0.544911740 0.849912800
0.390038040 0.672434140 0.340847590
0.622187540 0.704375040 0.273065090
0.564093390 0.689201330 0.509388660
0.350455180 0.694918840 0.617114840
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46722805 0.24324017 0.47342651
0.55276586 0.47571201 0.36482943
0.33109053 0.37992630 0.66061545
0.26810882 0.64430989 0.62159998
0.32807757 0.24963621 0.56057919
0.59841074 0.33230140 0.43012114
0.26247361 0.51487972 0.72485526
0.53167935 0.63871662 0.37166390
0.32036653 0.12597493 0.64292876
0.21331879 0.25934083 0.46605056
0.67063163 0.25506553 0.32603067
0.68358003 0.35712257 0.55016915
0.11791144 0.49045069 0.74785900
0.33766903 0.54491174 0.84991280
0.39003804 0.67243414 0.34084759
0.62218754 0.70437504 0.27306509
0.56409339 0.68920133 0.50938866
0.35045518 0.69491884 0.61711484
position of ions in cartesian coordinates (Angst):
4.67228050 2.43240170 4.73426510
5.52765860 4.75712010 3.64829430
3.31090530 3.79926300 6.60615450
2.68108820 6.44309890 6.21599980
3.28077570 2.49636210 5.60579190
5.98410740 3.32301400 4.30121140
2.62473610 5.14879720 7.24855260
5.31679350 6.38716620 3.71663900
3.20366530 1.25974930 6.42928760
2.13318790 2.59340830 4.66050560
6.70631630 2.55065530 3.26030670
6.83580030 3.57122570 5.50169150
1.17911440 4.90450690 7.47859000
3.37669030 5.44911740 8.49912800
3.90038040 6.72434140 3.40847590
6.22187540 7.04375040 2.73065090
5.64093390 6.89201330 5.09388660
3.50455180 6.94918840 6.17114840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662728E+03 (-0.1429715E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2660.99489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86062207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00535762
eigenvalues EBANDS = -271.60383989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.27276884 eV
energy without entropy = 366.27812646 energy(sigma->0) = 366.27455471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628968E+03 (-0.3495814E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2660.99489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86062207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00286624
eigenvalues EBANDS = -634.50884542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37598717 eV
energy without entropy = 3.37312092 energy(sigma->0) = 3.37503175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9905537E+02 (-0.9871040E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2660.99489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86062207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042459
eigenvalues EBANDS = -733.58177222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67938128 eV
energy without entropy = -95.69980587 energy(sigma->0) = -95.68618948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4511743E+01 (-0.4502094E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2660.99489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86062207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02651123
eigenvalues EBANDS = -738.09960198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19112441 eV
energy without entropy = -100.21763564 energy(sigma->0) = -100.19996148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9031749E-01 (-0.9026478E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6713234 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2660.99489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86062207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02606465
eigenvalues EBANDS = -738.18947289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28144190 eV
energy without entropy = -100.30750654 energy(sigma->0) = -100.29013011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8604076E+01 (-0.3110352E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1071612 magnetization
Broyden mixing:
rms(total) = 0.11657E+01 rms(broyden)= 0.11654E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2763.81958877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61968058
PAW double counting = 3100.98256942 -3039.39233799
entropy T*S EENTRO = 0.01826295
eigenvalues EBANDS = -632.01252054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67736614 eV
energy without entropy = -91.69562908 energy(sigma->0) = -91.68345378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8065684E+00 (-0.1818643E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0213204 magnetization
Broyden mixing:
rms(total) = 0.48371E+00 rms(broyden)= 0.48364E+00
rms(prec ) = 0.58958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1381 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2789.76701935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69552551
PAW double counting = 4714.99143574 -4653.50769977
entropy T*S EENTRO = 0.01684222
eigenvalues EBANDS = -607.22645034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87079775 eV
energy without entropy = -90.88763997 energy(sigma->0) = -90.87641182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3790096E+00 (-0.5567094E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0443637 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16730E+00
rms(prec ) = 0.22740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2058 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2804.76119670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93790669
PAW double counting = 5429.95259936 -5368.47095650
entropy T*S EENTRO = 0.01625945
eigenvalues EBANDS = -593.09296866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49178813 eV
energy without entropy = -90.50804758 energy(sigma->0) = -90.49720794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8418171E-01 (-0.1348241E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0475097 magnetization
Broyden mixing:
rms(total) = 0.42626E-01 rms(broyden)= 0.42603E-01
rms(prec ) = 0.84447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.3754 1.1070 1.1070 1.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2820.74087051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96784084
PAW double counting = 5736.59842983 -5675.17268317
entropy T*S EENTRO = 0.01596143
eigenvalues EBANDS = -578.00285305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40760642 eV
energy without entropy = -90.42356785 energy(sigma->0) = -90.41292689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5213656E-02 (-0.4574144E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0365650 magnetization
Broyden mixing:
rms(total) = 0.31593E-01 rms(broyden)= 0.31579E-01
rms(prec ) = 0.53557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
2.2927 2.2927 0.9158 1.1206 1.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2829.44682024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33423726
PAW double counting = 5771.74595224 -5710.33444881
entropy T*S EENTRO = 0.01568571
eigenvalues EBANDS = -569.64356715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40239276 eV
energy without entropy = -90.41807847 energy(sigma->0) = -90.40762133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3943907E-02 (-0.6774914E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0389827 magnetization
Broyden mixing:
rms(total) = 0.13560E-01 rms(broyden)= 0.13559E-01
rms(prec ) = 0.31791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
2.6869 1.9301 1.0228 1.2056 1.2384 1.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2830.43139892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28351280
PAW double counting = 5718.85916357 -5657.41450435
entropy T*S EENTRO = 0.01554760
eigenvalues EBANDS = -568.64522560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40633667 eV
energy without entropy = -90.42188427 energy(sigma->0) = -90.41151920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3557462E-02 (-0.6784000E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0432705 magnetization
Broyden mixing:
rms(total) = 0.12791E-01 rms(broyden)= 0.12781E-01
rms(prec ) = 0.22748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.6793 2.5490 0.9498 1.1258 1.1258 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2832.84811247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35513411
PAW double counting = 5717.43222831 -5655.97480372
entropy T*S EENTRO = 0.01541206
eigenvalues EBANDS = -566.31632065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40989413 eV
energy without entropy = -90.42530619 energy(sigma->0) = -90.41503148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2621968E-02 (-0.1442684E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0420661 magnetization
Broyden mixing:
rms(total) = 0.75011E-02 rms(broyden)= 0.75000E-02
rms(prec ) = 0.14485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
3.3763 2.5222 2.0831 0.9321 1.0908 1.0908 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2833.70071918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34204038
PAW double counting = 5699.22884252 -5637.76916544
entropy T*S EENTRO = 0.01541862
eigenvalues EBANDS = -565.45550124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41251610 eV
energy without entropy = -90.42793472 energy(sigma->0) = -90.41765564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2994398E-02 (-0.1407615E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0405988 magnetization
Broyden mixing:
rms(total) = 0.59693E-02 rms(broyden)= 0.59659E-02
rms(prec ) = 0.93035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.3892 2.4483 2.3981 1.1419 1.1419 1.0654 0.8935 0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.14682841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37775190
PAW double counting = 5709.50565904 -5648.04693842
entropy T*S EENTRO = 0.01536596
eigenvalues EBANDS = -564.04708879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41551050 eV
energy without entropy = -90.43087645 energy(sigma->0) = -90.42063248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1994452E-02 (-0.3712672E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0395720 magnetization
Broyden mixing:
rms(total) = 0.46188E-02 rms(broyden)= 0.46176E-02
rms(prec ) = 0.67415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
5.1226 2.6645 2.3469 1.0766 1.0766 1.4055 1.0729 1.0729 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.64967006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39112247
PAW double counting = 5713.90799247 -5652.45210431
entropy T*S EENTRO = 0.01532384
eigenvalues EBANDS = -563.55673758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41750495 eV
energy without entropy = -90.43282879 energy(sigma->0) = -90.42261290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1350198E-02 (-0.8157431E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0415531 magnetization
Broyden mixing:
rms(total) = 0.36911E-02 rms(broyden)= 0.36867E-02
rms(prec ) = 0.50994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
5.8918 3.0555 2.6301 1.7814 1.0194 1.0194 1.1470 1.1470 1.1254 0.9579
0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.57528566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37660214
PAW double counting = 5708.10053423 -5646.64011208
entropy T*S EENTRO = 0.01530767
eigenvalues EBANDS = -563.62246968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41885515 eV
energy without entropy = -90.43416282 energy(sigma->0) = -90.42395770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8061827E-03 (-0.1829444E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0414596 magnetization
Broyden mixing:
rms(total) = 0.22157E-02 rms(broyden)= 0.22152E-02
rms(prec ) = 0.27920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
6.3879 3.0522 2.4923 2.0396 0.9986 0.9986 1.1346 1.1346 0.9825 0.9825
0.9736 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.65151345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37665073
PAW double counting = 5710.33280298 -5648.87286026
entropy T*S EENTRO = 0.01532128
eigenvalues EBANDS = -563.54663085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41966133 eV
energy without entropy = -90.43498261 energy(sigma->0) = -90.42476842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1397928E-03 (-0.3975109E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0414233 magnetization
Broyden mixing:
rms(total) = 0.14439E-02 rms(broyden)= 0.14436E-02
rms(prec ) = 0.18899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
6.6011 3.2763 2.5060 2.5060 1.6495 1.0187 1.0187 1.1580 1.1580 1.0713
1.0713 0.8790 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.60666378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37383102
PAW double counting = 5709.78240753 -5648.32208868
entropy T*S EENTRO = 0.01531728
eigenvalues EBANDS = -563.58917272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41980112 eV
energy without entropy = -90.43511840 energy(sigma->0) = -90.42490688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2552441E-03 (-0.6790884E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0408933 magnetization
Broyden mixing:
rms(total) = 0.62727E-03 rms(broyden)= 0.62611E-03
rms(prec ) = 0.82801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
7.2618 4.0025 2.6393 2.3158 1.6494 0.9950 0.9950 1.1029 1.1029 1.0735
1.0735 0.9441 0.8692 0.8155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.62763346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37543347
PAW double counting = 5712.19918978 -5650.73945847
entropy T*S EENTRO = 0.01531259
eigenvalues EBANDS = -563.56946849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42005637 eV
energy without entropy = -90.43536895 energy(sigma->0) = -90.42516056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2097856E-04 (-0.5425440E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0408812 magnetization
Broyden mixing:
rms(total) = 0.61859E-03 rms(broyden)= 0.61848E-03
rms(prec ) = 0.77485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
7.3771 4.0494 2.6692 2.1680 1.9591 1.0611 1.0611 1.1146 1.1146 1.1605
1.1605 0.9557 0.9557 0.9485 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.62150606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37508977
PAW double counting = 5712.05600441 -5650.59628269
entropy T*S EENTRO = 0.01531366
eigenvalues EBANDS = -563.57526466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42007735 eV
energy without entropy = -90.43539100 energy(sigma->0) = -90.42518190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3799217E-04 (-0.6852133E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0409335 magnetization
Broyden mixing:
rms(total) = 0.44983E-03 rms(broyden)= 0.44965E-03
rms(prec ) = 0.56918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9610
7.6833 4.6255 2.7780 2.6566 2.1071 1.0250 1.0250 1.1408 1.1408 1.3520
1.1448 1.1448 0.9168 0.9168 0.8594 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.61986014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37533060
PAW double counting = 5711.38868946 -5649.92910762
entropy T*S EENTRO = 0.01531594
eigenvalues EBANDS = -563.57705181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42011534 eV
energy without entropy = -90.43543128 energy(sigma->0) = -90.42522065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1978347E-04 (-0.3521890E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0409548 magnetization
Broyden mixing:
rms(total) = 0.32023E-03 rms(broyden)= 0.32019E-03
rms(prec ) = 0.40430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.7690 4.6256 2.7399 2.7399 2.1288 1.6676 1.0123 1.0123 1.0895 1.0895
1.1020 1.1020 0.9006 0.9006 0.8749 0.8749 0.7598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.60882009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37479990
PAW double counting = 5710.83305015 -5649.37342909
entropy T*S EENTRO = 0.01531512
eigenvalues EBANDS = -563.58761935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42013512 eV
energy without entropy = -90.43545024 energy(sigma->0) = -90.42524016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2404246E-05 (-0.2920767E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0409548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.29141703
-Hartree energ DENC = -2835.60285812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37441018
PAW double counting = 5710.67021091 -5649.21047588
entropy T*S EENTRO = 0.01531304
eigenvalues EBANDS = -563.59330588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42013753 eV
energy without entropy = -90.43545057 energy(sigma->0) = -90.42524187
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6610 2 -79.7171 3 -79.6880 4 -79.6234 5 -93.1247
6 -93.1084 7 -92.9963 8 -92.8449 9 -39.6576 10 -39.6427
11 -39.6406 12 -39.6276 13 -39.6452 14 -39.6303 15 -39.7405
16 -39.7688 17 -39.8678 18 -43.9662
E-fermi : -5.7906 XC(G=0): -2.6530 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2170 2.00000
2 -24.0149 2.00000
3 -23.6783 2.00000
4 -23.3442 2.00000
5 -14.0783 2.00000
6 -13.4409 2.00000
7 -12.5951 2.00000
8 -11.5785 2.00000
9 -10.5686 2.00000
10 -9.7753 2.00000
11 -9.4468 2.00000
12 -9.3194 2.00000
13 -8.9994 2.00000
14 -8.6210 2.00000
15 -8.4623 2.00000
16 -8.2111 2.00000
17 -7.9005 2.00000
18 -7.7236 2.00000
19 -7.1090 2.00000
20 -6.9366 2.00000
21 -6.6975 2.00000
22 -6.5570 2.00000
23 -6.3422 2.00068
24 -6.2137 2.01083
25 -5.9549 1.99061
26 0.0049 0.00000
27 0.0266 0.00000
28 0.5493 0.00000
29 0.6371 0.00000
30 0.7138 0.00000
31 1.1301 0.00000
32 1.3827 0.00000
33 1.5181 0.00000
34 1.6307 0.00000
35 1.6787 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0155 2.00000
3 -23.6788 2.00000
4 -23.3447 2.00000
5 -14.0785 2.00000
6 -13.4412 2.00000
7 -12.5956 2.00000
8 -11.5789 2.00000
9 -10.5682 2.00000
10 -9.7752 2.00000
11 -9.4491 2.00000
12 -9.3200 2.00000
13 -8.9993 2.00000
14 -8.6215 2.00000
15 -8.4621 2.00000
16 -8.2110 2.00000
17 -7.9016 2.00000
18 -7.7241 2.00000
19 -7.1116 2.00000
20 -6.9382 2.00000
21 -6.6982 2.00000
22 -6.5579 2.00000
23 -6.3445 2.00064
24 -6.2094 2.01167
25 -5.9589 1.99971
26 0.0285 0.00000
27 0.1408 0.00000
28 0.5626 0.00000
29 0.6661 0.00000
30 0.7611 0.00000
31 0.9358 0.00000
32 1.2797 0.00000
33 1.4439 0.00000
34 1.6568 0.00000
35 1.6932 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0155 2.00000
3 -23.6787 2.00000
4 -23.3446 2.00000
5 -14.0781 2.00000
6 -13.4409 2.00000
7 -12.5969 2.00000
8 -11.5792 2.00000
9 -10.5662 2.00000
10 -9.7756 2.00000
11 -9.4471 2.00000
12 -9.3218 2.00000
13 -8.9990 2.00000
14 -8.6201 2.00000
15 -8.4664 2.00000
16 -8.2130 2.00000
17 -7.9038 2.00000
18 -7.7235 2.00000
19 -7.1079 2.00000
20 -6.9383 2.00000
21 -6.6980 2.00000
22 -6.5592 2.00000
23 -6.3396 2.00072
24 -6.2143 2.01071
25 -5.9493 1.97660
26 0.0196 0.00000
27 0.0379 0.00000
28 0.5014 0.00000
29 0.6598 0.00000
30 0.9431 0.00000
31 0.9780 0.00000
32 1.1132 0.00000
33 1.4835 0.00000
34 1.5703 0.00000
35 1.7129 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2176 2.00000
2 -24.0154 2.00000
3 -23.6788 2.00000
4 -23.3446 2.00000
5 -14.0786 2.00000
6 -13.4410 2.00000
7 -12.5955 2.00000
8 -11.5793 2.00000
9 -10.5684 2.00000
10 -9.7760 2.00000
11 -9.4484 2.00000
12 -9.3199 2.00000
13 -8.9988 2.00000
14 -8.6204 2.00000
15 -8.4627 2.00000
16 -8.2122 2.00000
17 -7.9015 2.00000
18 -7.7243 2.00000
19 -7.1108 2.00000
20 -6.9351 2.00000
21 -6.6980 2.00000
22 -6.5577 2.00000
23 -6.3445 2.00064
24 -6.2146 2.01064
25 -5.9560 1.99323
26 0.0281 0.00000
27 0.1511 0.00000
28 0.4715 0.00000
29 0.6902 0.00000
30 0.7647 0.00000
31 1.0064 0.00000
32 1.2294 0.00000
33 1.4144 0.00000
34 1.5964 0.00000
35 1.7087 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0155 2.00000
3 -23.6788 2.00000
4 -23.3445 2.00000
5 -14.0781 2.00000
6 -13.4409 2.00000
7 -12.5971 2.00000
8 -11.5789 2.00000
9 -10.5655 2.00000
10 -9.7751 2.00000
11 -9.4489 2.00000
12 -9.3220 2.00000
13 -8.9984 2.00000
14 -8.6199 2.00000
15 -8.4659 2.00000
16 -8.2122 2.00000
17 -7.9043 2.00000
18 -7.7234 2.00000
19 -7.1099 2.00000
20 -6.9391 2.00000
21 -6.6977 2.00000
22 -6.5595 2.00000
23 -6.3412 2.00069
24 -6.2090 2.01174
25 -5.9526 1.98507
26 0.0357 0.00000
27 0.1193 0.00000
28 0.5858 0.00000
29 0.7068 0.00000
30 0.8362 0.00000
31 1.0266 0.00000
32 1.2004 0.00000
33 1.2949 0.00000
34 1.5273 0.00000
35 1.5615 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2174 2.00000
2 -24.0154 2.00000
3 -23.6788 2.00000
4 -23.3448 2.00000
5 -14.0782 2.00000
6 -13.4407 2.00000
7 -12.5972 2.00000
8 -11.5793 2.00000
9 -10.5657 2.00000
10 -9.7760 2.00000
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12 -9.3219 2.00000
13 -8.9979 2.00000
14 -8.6190 2.00000
15 -8.4665 2.00000
16 -8.2135 2.00000
17 -7.9043 2.00000
18 -7.7238 2.00000
19 -7.1088 2.00000
20 -6.9362 2.00000
21 -6.6977 2.00000
22 -6.5593 2.00000
23 -6.3412 2.00070
24 -6.2144 2.01069
25 -5.9491 1.97616
26 0.0779 0.00000
27 0.0959 0.00000
28 0.5022 0.00000
29 0.6950 0.00000
30 0.8215 0.00000
31 1.0216 0.00000
32 1.1429 0.00000
33 1.3565 0.00000
34 1.4811 0.00000
35 1.7355 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2174 2.00000
2 -24.0154 2.00000
3 -23.6787 2.00000
4 -23.3447 2.00000
5 -14.0786 2.00000
6 -13.4409 2.00000
7 -12.5957 2.00000
8 -11.5790 2.00000
9 -10.5677 2.00000
10 -9.7754 2.00000
11 -9.4500 2.00000
12 -9.3202 2.00000
13 -8.9982 2.00000
14 -8.6203 2.00000
15 -8.4622 2.00000
16 -8.2115 2.00000
17 -7.9021 2.00000
18 -7.7242 2.00000
19 -7.1126 2.00000
20 -6.9360 2.00000
21 -6.6975 2.00000
22 -6.5581 2.00000
23 -6.3461 2.00061
24 -6.2094 2.01166
25 -5.9590 1.99997
26 0.0400 0.00000
27 0.2393 0.00000
28 0.6054 0.00000
29 0.6670 0.00000
30 0.8262 0.00000
31 0.9739 0.00000
32 1.1946 0.00000
33 1.2860 0.00000
34 1.4323 0.00000
35 1.5722 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2171 2.00000
2 -24.0151 2.00000
3 -23.6784 2.00000
4 -23.3443 2.00000
5 -14.0780 2.00000
6 -13.4405 2.00000
7 -12.5969 2.00000
8 -11.5788 2.00000
9 -10.5648 2.00000
10 -9.7751 2.00000
11 -9.4495 2.00000
12 -9.3218 2.00000
13 -8.9969 2.00000
14 -8.6184 2.00000
15 -8.4655 2.00000
16 -8.2124 2.00000
17 -7.9044 2.00000
18 -7.7232 2.00000
19 -7.1103 2.00000
20 -6.9363 2.00000
21 -6.6967 2.00000
22 -6.5594 2.00000
23 -6.3421 2.00068
24 -6.2086 2.01183
25 -5.9520 1.98352
26 0.0816 0.00000
27 0.1759 0.00000
28 0.5801 0.00000
29 0.6428 0.00000
30 0.9363 0.00000
31 1.1070 0.00000
32 1.1617 0.00000
33 1.3034 0.00000
34 1.4838 0.00000
35 1.5538 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.755 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.755 20.559 0.057 0.027 -0.005 -0.073 -0.034 0.007
-0.045 0.057 -10.244 0.011 -0.037 12.654 -0.015 0.049
-0.021 0.027 0.011 -10.246 0.061 -0.015 12.656 -0.081
0.004 -0.005 -0.037 0.061 -10.340 0.049 -0.081 12.782
0.057 -0.073 12.654 -0.015 0.049 -15.549 0.020 -0.066
0.027 -0.034 -0.015 12.656 -0.081 0.020 -15.552 0.109
-0.005 0.007 0.049 -0.081 12.782 -0.066 0.109 -15.721
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.157 0.073 -0.014 0.064 0.029 -0.005
0.572 0.140 0.147 0.069 -0.013 0.029 0.013 -0.002
0.157 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.073 0.069 -0.022 2.287 -0.121 -0.015 0.286 -0.083
-0.014 -0.013 0.072 -0.121 2.460 0.050 -0.084 0.412
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 6.18416 970.06807 -109.96287 -59.55277 -34.90202 -584.21922
Hartree 735.60700 1395.29717 704.71742 -59.80990 -17.33730 -424.15874
E(xc) -204.12610 -203.47170 -204.43394 0.06796 -0.01999 -0.30097
Local -1317.24875 -2918.83881 -1191.56641 127.25605 50.13629 996.49355
n-local 17.14684 16.37716 15.91758 0.44877 -0.60874 -0.24845
augment 6.94097 6.50196 8.28478 -0.60896 0.19850 0.44246
Kinetic 745.12411 723.32733 766.35623 -7.66965 2.51774 11.72928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8387086 -3.2057551 -3.1541476 0.1315029 -0.0155268 -0.2620845
in kB -4.5481146 -5.1361882 -5.0535037 0.2106909 -0.0248766 -0.4199059
external PRESSURE = -4.9126022 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.312E+02 0.183E+03 0.612E+02 0.329E+02 -.201E+03 -.699E+02 -.165E+01 0.185E+02 0.871E+01 -.129E-03 -.301E-03 0.243E-03
-.584E+02 -.420E+02 0.136E+03 0.537E+02 0.375E+02 -.150E+03 0.472E+01 0.443E+01 0.147E+02 0.473E-03 0.305E-03 -.219E-04
0.128E+02 0.481E+02 -.125E+03 0.106E+01 -.488E+02 0.133E+03 -.138E+02 0.695E+00 -.752E+01 -.590E-03 -.327E-03 0.615E-04
0.111E+03 -.157E+03 0.242E+02 -.145E+03 0.161E+03 -.422E+02 0.336E+02 -.442E+01 0.181E+02 -.792E-03 0.739E-03 0.259E-03
0.116E+03 0.132E+03 -.184E+01 -.119E+03 -.134E+03 0.148E+01 0.273E+01 0.226E+01 0.372E+00 -.671E-03 -.811E-03 0.125E-04
-.161E+03 0.633E+02 0.174E+02 0.165E+03 -.644E+02 -.169E+02 -.361E+01 0.112E+01 -.558E+00 0.743E-03 -.444E-03 0.197E-03
0.796E+02 -.261E+02 -.146E+03 -.812E+02 0.274E+02 0.149E+03 0.156E+01 -.125E+01 -.292E+01 -.515E-03 0.118E-02 0.552E-04
-.206E+02 -.144E+03 0.435E+02 0.199E+02 0.147E+03 -.436E+02 0.712E+00 -.333E+01 0.132E+00 -.109E-03 0.951E-03 -.562E-05
0.115E+02 0.428E+02 -.251E+02 -.117E+02 -.454E+02 0.269E+02 0.164E+00 0.264E+01 -.176E+01 -.767E-04 -.934E-04 0.204E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.124E+02 -.304E+02 0.242E+01 -.198E+00 0.202E+01 -.474E-04 -.673E-04 0.664E-04
-.335E+02 0.275E+02 0.326E+02 0.351E+02 -.292E+02 -.349E+02 -.156E+01 0.167E+01 0.226E+01 0.589E-04 -.696E-04 -.212E-04
-.418E+02 0.123E+01 -.315E+02 0.436E+02 -.702E+00 0.340E+02 -.179E+01 -.506E+00 -.252E+01 0.826E-04 -.248E-04 0.483E-04
0.479E+02 0.324E+01 -.206E+02 -.510E+02 -.375E+01 0.211E+02 0.313E+01 0.508E+00 -.497E+00 -.284E-04 0.450E-04 0.171E-04
-.125E+02 -.121E+02 -.465E+02 0.140E+02 0.127E+02 0.491E+02 -.158E+01 -.627E+00 -.265E+01 -.263E-04 0.785E-04 0.623E-04
0.298E+02 -.234E+02 0.229E+02 -.329E+02 0.241E+02 -.236E+02 0.302E+01 -.706E+00 0.641E+00 0.517E-04 0.749E-04 0.762E-05
-.248E+02 -.267E+02 0.284E+02 0.267E+02 0.280E+02 -.304E+02 -.189E+01 -.138E+01 0.207E+01 -.417E-04 0.594E-04 0.677E-05
-.210E+02 -.288E+02 -.245E+02 0.217E+02 0.298E+02 0.272E+02 -.712E+00 -.101E+01 -.272E+01 -.284E-04 0.749E-04 -.195E-04
-.663E+02 -.675E+02 -.107E+01 0.735E+02 0.722E+02 0.488E+00 -.702E+01 -.456E+01 0.554E+00 -.518E-03 -.180E-03 0.606E-04
-----------------------------------------------------------------------------------------------
-.184E+02 -.138E+02 -.284E+02 -.142E-13 -.568E-13 0.130E-13 0.184E+02 0.139E+02 0.284E+02 -.216E-02 0.119E-02 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67228 2.43240 4.73427 0.014284 0.037358 0.016948
5.52766 4.75712 3.64829 0.014397 -0.018401 -0.000875
3.31091 3.79926 6.60615 -0.000989 -0.053519 -0.019702
2.68109 6.44310 6.21600 -0.150593 -0.175112 0.104649
3.28078 2.49636 5.60579 -0.001444 0.011994 0.013723
5.98411 3.32301 4.30121 0.000219 0.016639 -0.016945
2.62474 5.14880 7.24855 -0.008609 0.087873 -0.039960
5.31679 6.38717 3.71664 0.033228 -0.000251 0.014408
3.20367 1.25975 6.42929 0.004340 0.008949 -0.003322
2.13319 2.59341 4.66051 -0.007081 0.015533 0.019999
6.70632 2.55066 3.26031 0.004080 -0.006853 -0.007761
6.83580 3.57123 5.50169 -0.028987 0.020265 -0.020633
1.17911 4.90451 7.47859 -0.022986 -0.003642 0.010142
3.37669 5.44912 8.49913 -0.011342 -0.017521 -0.000653
3.90038 6.72434 3.40848 -0.006197 -0.012259 -0.033052
6.22188 7.04375 2.73065 0.011579 -0.001361 0.022975
5.64093 6.89201 5.09389 -0.008962 -0.003105 -0.029508
3.50455 6.94919 6.17115 0.165061 0.093413 -0.030432
-----------------------------------------------------------------------------------
total drift: 0.008191 0.014633 0.005659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4201375258 eV
energy without entropy= -90.4354505670 energy(sigma->0) = -90.42524187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.977 0.004 4.216
4 1.246 2.944 0.011 4.201
5 0.671 0.956 0.306 1.933
6 0.671 0.956 0.307 1.934
7 0.674 0.961 0.299 1.934
8 0.686 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.195
User time (sec): 160.307
System time (sec): 0.888
Elapsed time (sec): 161.340
Maximum memory used (kb): 892424.
Average memory used (kb): N/A
Minor page faults: 156050
Major page faults: 0
Voluntary context switches: 5241